[4-amino-2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide

C41H46N6O7S2 — CID 145236750

About [4-amino-2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide

[4-amino-2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 145236750) has the molecular formula C41H46N6O7S2 and a molecular weight of 798.99 g/mol. Its IUPAC name is [4-amino-2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: [4-amino-2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide
• PubChem CID: 145236750
• Molecular Formula: C41H46N6O7S2
• Molecular Weight: 798.99 g/mol
• Exact Mass: 798.29
• IUPAC Name: [4-amino-2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide
• SMILES: CC(=O)Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccc2c(c1)OCCO2.Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H23N3O4S.C20H23N3O3S/c1-11(25)22-20-19(18(26)14-4-5-16-17(10-14)28-7-6-27-16)29-21(24-20)23-15-9-12-2-3-13(15)8-12;21-19-18(27-20(23-19)22-14-9-11-2-3-12(14)8-11)17(24)13-4-5-15-16(10-13)26-7-1-6-25-15/h4-5,10,12-13,15H,2-3,6-9H2,1H3,(H,22,25)(H,23,24);4-5,10-12,14H,1-3,6-9,21H2,(H,22,23)/t12?,13?,15-;11?,12?,14-/m00/s1
• InChIKey: XLLCJVWLGLHKOJ-HVBYGJNESA-N
• XLogP: 7.42
• TPSA: 176.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.99
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide?

The IUPAC name of [4-amino-2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide (CID 145236750) is [4-amino-2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for [4-amino-2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for [4-amino-2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide is CC(=O)Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccc2c(c1)OCCO2.Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccc2c(c1)OCCCO2.

What is the InChIKey of [4-amino-2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide?

The InChIKey is XLLCJVWLGLHKOJ-HVBYGJNESA-N. The full InChI is InChI=1S/C21H23N3O4S.C20H23N3O3S/c1-11(25)22-20-19(18(26)14-4-5-16-17(10-14)28-7-6-27-16)29-21(24-20)23-15-9-12-2-3-13(15)8-12;21-19-18(27-20(23-19)22-14-9-11-2-3-12(14)8-11)17(24)13-4-5-15-16(10-13)26-7-1-6-25-15/h4-5,10,12-13,15H,2-3,6-9H2,1H3,(H,22,25)(H,23,24);4-5,10-12,14H,1-3,6-9,21H2,(H,22,23)/t12?,13?,15-;11?,12?,14-/m00/s1.

What are the key properties of [4-amino-2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide?

[4-amino-2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 798.99 g/mol, XLogP of 7.42, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-1,3-thiazol-5-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;N-[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 145236750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).